N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine

C51H49N — CID 170538872

IUPACN-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4cccc5c4CCCC5)cc3)c3ccccc3C34CC5CC(CC(C5)C3)C4)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C51H49N/c1-50(2)47-29-40(23-25-44(47)45-24-20-37-11-4-6-14-43(37)49(45)50)52(39-21-18-38(19-22-39)42-15-9-12-36-10-3-5-13-41(36)42)48-17-8-7-16-46(48)51-30-33-26-34(31-51)28-35(27-33)32-51/h4,6-9,11-12,14-25,29,33-35H,3,5,10,13,26-28,30-32H2,1-2H3
InChIKeyYCYPEQLKALHKLR-UHFFFAOYSA-N
MW675.96 g/mol
LogP13.63
Rot. Bonds5

About N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine

N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine (PubChem CID 170538872) has the molecular formula C51H49N and a molecular weight of 675.96 g/mol. Its IUPAC name is N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine.

Molecular Properties

Compound NameN-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
PubChem CID170538872
Molecular FormulaC51H49N
Molecular Weight675.96 g/mol
Exact Mass675.39
IUPAC NameN-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4cccc5c4CCCC5)cc3)c3ccccc3C34CC5CC(CC(C5)C3)C4)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C51H49N/c1-50(2)47-29-40(23-25-44(47)45-24-20-37-11-4-6-14-43(37)49(45)50)52(39-21-18-38(19-22-39)42-15-9-12-36-10-3-5-13-41(36)42)48-17-8-7-16-46(48)51-30-33-26-34(31-51)28-35(27-33)32-51/h4,6-9,11-12,14-25,29,33-35H,3,5,10,13,26-28,30-32H2,1-2H3
InChIKeyYCYPEQLKALHKLR-UHFFFAOYSA-N
XLogP13.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.96
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

11,11-dimethyl-N-(3-phenylnaphthalen-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
CID 170538670
11,11-dimethyl-N-(1-phenylnaphthalen-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
CID 170538867
11,11-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzo[a]fluoren-9-amine
CID 170538869
9,9-dimethyl-N-[1-(4-phenylphenyl)naphthalen-2-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]fluoren-2-amine
CID 170538821
N-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-9,9-dimethyl-N-(2-naphthalen-1-ylphenyl)fluoren-2-amine
CID 168764893
11,11-diphenyl-N-(2-phenylphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine
CID 170538764
9,9-dimethyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]fluoren-2-amine
CID 170538841
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]fluoren-2-amine
CID 170538705
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-ylphenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 130204057
11,11-dimethyl-N-(4-phenylphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[b]fluoren-2-amine
CID 170538826
N-(2-cyclohexylphenyl)-9,9-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]fluoren-2-amine
CID 170538778
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-ylphenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 130203868

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine?
The IUPAC name of N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine (CID 170538872) is N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine.
What is the SMILES notation for N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine?
The canonical SMILES for N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine is CC1(C)c2cc(N(c3ccc(-c4cccc5c4CCCC5)cc3)c3ccccc3C34CC5CC(CC(C5)C3)C4)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine?
The InChIKey is YCYPEQLKALHKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N/c1-50(2)47-29-40(23-25-44(47)45-24-20-37-11-4-6-14-43(37)49(45)50)52(39-21-18-38(19-22-39)42-15-9-12-36-10-3-5-13-41(36)42)48-17-8-7-16-46(48)51-30-33-26-34(31-51)28-35(27-33)32-51/h4,6-9,11-12,14-25,29,33-35H,3,5,10,13,26-28,30-32H2,1-2H3.
What are the key properties of N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine?
N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine has a molecular weight of 675.96 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)phenyl]-11,11-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]benzo[a]fluoren-9-amine is sourced from PubChem (CID 170538872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).